5-(1-hydroxy-3,3-dimethyl-1-prop-1-ynyl-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: 5-(1-hydroxy-3,3-dimethyl-1-prop-1-ynyl-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
• 英文别名: 5-(1-hydroxy-3,3-dimethyl-1-prop-1-ynyl-2H-inden-5-yl)-1-methylpyrrole-2-carbonitrile
• 化学式: C₂₀H₂₀N₂O
• 分子量: 304.392
• InChiKey: FWSLCZQBLKPPAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  49
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile 、 1-丙炔溴化镁 生成 5-(1-hydroxy-3,3-dimethyl-1-prop-1-ynyl-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
  参考文献：
  名称：

  5-Aryl-indan-1-ol and analogs useful as progesterone receptor modulators

  摘要：

  提供了公式I的化合物，其中在此定义了R1-R9和n，以及含有这些化合物的制药组合物和工具包。还提供了使用公式I或公式II的化合物诱导避孕、提供激素替代疗法、治疗与周期有关的症状或治疗或预防良性或恶性肿瘤疾病的方法，其中在此定义了R3-R5、R10和R11。

  公开号：

  US20070066628A1

文献信息

• 5-Aryl-indan-1-ol and analogs useful as progesterone receptor modulators
  申请人：Zhang Puwen

  公开号：US20070066628A1

  公开（公告）日：2007-03-22

  Compounds of formula I are provided, wherein R 1 -R 9 and n are defined herein, and pharmaceutical compositions and kits containing these compounds. Also provided are methods of inducing contraception, providing hormone replacement therapy, treating cycle-related symptoms, or treating or preventing benign or malignant neoplastic disease using the compounds of formula I or formula II, wherein R 3 -R 5 , R 10 , and R 11 are defined herein.

  提供了式I的化合物，其中R1-R9和n在此处定义，并且含有这些化合物的药物组合物和试剂盒。 还提供了使用式I或式II的化合物诱导避孕、提供激素替代疗法、治疗与周期相关的症状，或治疗或预防良性或恶性肿瘤疾病的方法，其中R3-R5、R10和R11在此处定义。
• 5-Aryl indanones and derivatives as non-steroidal progesterone receptor modulators
  作者：Jeffrey C. Kern、Eugene Terefenko、Eugene Trybulski、Thomas J. Berrodin、Jeffrey Cohen、Richard C. Winneker、Matthew R. Yudt、Zhiming Zhang、Yuan Zhu、Puwen Zhang

  DOI：10.1016/j.bmcl.2009.10.008

  日期：2009.12

  Novel 5-aryl indanones, inden-1-one oximes, and inden-1-ols were synthesized and evaluated as progesterone receptor (PR) modulators using the T47D cell alkaline phosphatase assay. Both PR agonists and antagonists were achieved with appropriate 3- and 5-substitution from indanones and inden-1-ols while inden-1-one oximes provided only PR antagonists. Several compounds such as 10 and 11 demonstrated potent in vitro PR agonist potency similar to that of steroidal progesterone (1). In addition, a number of compounds (e. g., 12, 13, 17, 18) showed potent PR antagonist activity indicating the indanones and derivatives are promising PR modulator templates. (C) 2009 Elsevier Ltd. All rights reserved.